Materials Data on BiOF by Materials Project

doi:10.17188/1291585

Title: Materials Data on BiOF by Materials Project

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Abstract

BiOF crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.34 Å. There are one shorter (2.28 Å) and one longer (2.44 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to three O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing BiO3F4 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.25 Å. There are a spread of Bi–F bond distances ranging from 2.51–2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-760162

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; BiOF; Bi-F-O

OSTI Identifier:: 1291585

DOI:: https://doi.org/10.17188/1291585

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                    The Materials Project. Materials Data on BiOF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291585.

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                    The Materials Project. Materials Data on BiOF by Materials Project.  United States.  doi:https://doi.org/10.17188/1291585

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                    The Materials Project. 2020.  
"Materials Data on BiOF by Materials Project".  United States.  doi:https://doi.org/10.17188/1291585.  https://www.osti.gov/servlets/purl/1291585. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1291585,

  title        = {Materials Data on BiOF by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiOF crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.34 Å. There are one shorter (2.28 Å) and one longer (2.44 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to three O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing BiO3F4 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.25 Å. There are a spread of Bi–F bond distances ranging from 2.51–2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.},

  doi          = {10.17188/1291585},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1291585

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Materials Data on BiOF by Materials Project

Dataset The Materials Project

BiOF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Bi–O bond lengths are 2.30 Å. There are one shorter (2.70 Å) and four longer (2.84 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a 5-coordinate geometry to five equivalent Bi3+ atoms.
Materials Data on BiOF by Materials Project

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BiOF crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three BiOF sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent F1- atoms. There are one shorter (2.24 Å) and three longer (2.41 Å) Bi–O bond lengths. All Bi–F bond lengths are 2.50 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms.
Materials Data on BiOF by Materials Project

Dataset The Materials Project

BiOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F3 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. There are one shorter (2.46 Å) and two longer (2.49 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
Materials Data on BiOF by Materials Project

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BiOF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. There are three shorter (2.28 Å) and one longer (2.71 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.37–2.89 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. F1- is bonded in a 1-coordinate geometry to five equivalent Bi3+ atoms.
Materials Data on BiOF by Materials Project

Dataset The Materials Project

BiOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.37 Å. All Bi–F bond lengths are 2.60 Å. O2- is bonded to four equivalent Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with twelve equivalent FBi4 tetrahedra, edges with two equivalent FBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. F1- is bonded to four equivalent Bi3+ atoms to form distorted FBi4 tetrahedra that share corners withmore »« less

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